中文摘要：

为了探究磺化聚苯醚（SPPO）用于质子交换膜燃料电池（PEMFCs）的性质,研究了SPPO膜内部水和水合氢离子的分子扩散特性。构建含水量不同的SPPO膜的分子结构模型,采用分子动力学（MD）研究了平衡态模型的静态结构,发现元胞的密度随着含水量的增加而降低;同时通过分析径向分布函数（RDF）,发现在SPPO链上的磺酸根上的硫原子周围有水分子聚集,起到吸水和传导的作用,水合氢离子也更趋向于聚集在磺酸根附近。通过对分子运动轨迹的分析,计算了水和水合氢离子在SPPO膜内的扩散系数D和电导率σ,研究结果表明,SPPO膜的电导率随着膜内水含量的增加而增加,得到了与实验符合较好的结果。

英文摘要：

To explore the possibility of sultbnated poly（phenylene oxide）（SPPO） membrane tbr proton exchange membrane fuel cells（PEMFC）, molecular dynamics（MD） simulation technique was employed to investigate the molecular diffusion characteristics of water and hydrogen ion in SPPO membrane of different water content. Through analysis the structure of the fully equilibrated amorphous polymeric cell, we find that tile density decreased with tile increase of water contents. According to tile radial distribution function （RDF） of cell, it was found that the water and hydrogen ion molecules tend to gathered in the sulfonate group of SPPO chains which made the sulfonate group take the conductive roles. Through the dynamic property analysis, we calculate the diffusion coefficient of water and hydrogen ion in the SPPO membrane, and the conductivity of SPPO membrane. With the increase of water content, the diffusion coefficient of water and hydrogen ion and the conductivity also increases. The results coincide well with the experiments.